Multireference approaches for excited states of molecules
Understanding the properties of electronically excited states is a challenging task that
becomes increasingly important for numerous applications in chemistry, molecular physics …
becomes increasingly important for numerous applications in chemistry, molecular physics …
The algebraic diagrammatic construction scheme for the polarization propagator for the calculation of excited states
A Dreuw, M Wormit - Wiley Interdisciplinary Reviews …, 2015 - Wiley Online Library
The algebraic diagrammatic construction (ADC) scheme for the polarization propagator
provides a series of ab initio methods for the calculation of excited states based on …
provides a series of ab initio methods for the calculation of excited states based on …
Coupled-cluster techniques for computational chemistry: The CFOUR program package
An up-to-date overview of the CFOUR program system is given. After providing a brief
outline of the evolution of the program since its inception in 1989, a comprehensive …
outline of the evolution of the program since its inception in 1989, a comprehensive …
The equation of motion coupled‐cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state …
JF Stanton, RJ Bartlett - The Journal of chemical physics, 1993 - pubs.aip.org
A comprehensive overview of the equation of motion coupled‐cluster (EOM‐CC) method
and its application to molecular systems is presented. By exploiting the biorthogonal nature …
and its application to molecular systems is presented. By exploiting the biorthogonal nature …
Toward a systematic molecular orbital theory for excited states
JB Foresman, M Head-Gordon, JA Pople… - The Journal of …, 1992 - ACS Publications
Conclusions The reactions of an A1 atom with a C02 molecule were investigated by ab initio
MO methods. The complexes of A1 and C02 are formed with 9-12kcal/mol binding energy …
MO methods. The complexes of A1 and C02 are formed with 9-12kcal/mol binding energy …
The second-order approximate coupled cluster singles and doubles model CC2
An approximate coupled cluster singles and doubles model is presented, denoted CC2. The
CC2 total energy is of second-order Møller-Plesset perturbation theory (MP2) quality. The …
CC2 total energy is of second-order Møller-Plesset perturbation theory (MP2) quality. The …
CC2 excitation energy calculations on large molecules using the resolution of the identity approximation
C Hättig, F Weigend - The Journal of Chemical Physics, 2000 - pubs.aip.org
A new implementation of the approximate coupled cluster singles and doubles method CC2
is reported, which is suitable for large scale integral-direct calculations. It employs the …
is reported, which is suitable for large scale integral-direct calculations. It employs the …
Coupled cluster response functions
H Koch - The Journal of chemical physics, 1990 - pubs.aip.org
The linear and quadratic response functions have been determined for a coupled cluster
reference state. From the response functions, computationally tractable expressions have …
reference state. From the response functions, computationally tractable expressions have …
Equation-of-motion coupled-cluster methods for open-shell and electronically excited species: The hitchhiker's guide to Fock space
AI Krylov - Annu. Rev. Phys. Chem., 2008 - annualreviews.org
The equation-of-motion coupled-cluster (EOM-CC) approach is a versatile electronic-
structure tool that allows one to describe a variety of multiconfigurational wave functions …
structure tool that allows one to describe a variety of multiconfigurational wave functions …
Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3
M Schreiber, MR Silva-Junior, S Sauer… - The Journal of chemical …, 2008 - pubs.aip.org
A benchmark set of 28 medium-sized organic molecules is assembled that covers the most
important classes of chromophores including polyenes and other unsaturated aliphatic …
important classes of chromophores including polyenes and other unsaturated aliphatic …